GENERAL INFO

Title: azoxystrobin_Z_CONF168_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424431
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17N3O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1389.35975935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4437 3.2865 -6.2994 7.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8415 -156.9695 -177.2636 16.4130 -19.7176 -0.2190

JOB |

Energies

Energy Value Units
SCF Done: -1389.35975935 Eh
Zero-point correction 0.352686 Eh
Thermal correction to Energy 0.378260 Eh
Thermal correction to Enthalpy 0.379204 Eh
Thermal correction to Gibbs Free Energy 0.295890 Eh
Sum of electronic and zero-point Energies -1389.007074 Eh
Sum of electronic and thermal Energies -1388.981500 Eh
Sum of electronic and thermal Enthalpies -1388.980556 Eh
Sum of electronic and thermal Free Energies -1389.063869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4437 3.2865 -6.2994 7.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8415 -156.9695 -177.2636 16.4130 -19.7176 -0.2190

JOB |

Energies

Energy Value Units
SCF Done: -1389.35975935 Eh

Energy Value Units
HF -1389.3597593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4437 3.2865 -6.2994 7.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8415 -156.9695 -177.2636 16.4130 -19.7176 -0.2190

JOB |

Energies

Energy Value Units
SCF Done: -1389.35975935 Eh

Energy Value Units
HF -1389.3597593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4437 3.2865 -6.2994 7.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8415 -156.9695 -177.2636 16.4130 -19.7176 -0.2190

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1389.45980407 Eh

Energy Value Units
HF -1389.4598041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4287 3.2142 -6.0851 7.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8637 -156.8486 -177.1562 16.6167 -19.1122 -0.0033

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